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- W2012134049 abstract "Abstract The isomerisation of N-methylpyrrole to 2-methylpyrrole has been investigated experimentally by means of a single pulse shock tube over the temperature range 1000 to 1350 K and theoretically by ab initio calculations. Between 1000 and 1100 K the isomerization is found to occur via an intramolecular methyl shift. The experimental rate constant for this rearrangement was found to be k iso = 10 12.8(±0.4) exp [−56.2(±2.0) kcal mol −1 / RT ] s −1 . Ab initio calculations gave Arrhenius parameters for the methyl shift in good agreement with the experimental values. Methyl shifting produces the intermediate 2-methyl-2H-pyrrole which undergoes a hydrogen shift of low activation energy to form the product of isomerisation, 2-methylpyrrole. Above about 1240 K there is a competing free-radical process which produces methane, pyrrole and traces of higher molecular weight products." @default.
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- W2012134049 date "1994-04-01" @default.
- W2012134049 modified "2023-10-16" @default.
- W2012134049 title "Experimental and theoretical study of the isomerisation of N-methylpyrrole" @default.
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- W2012134049 doi "https://doi.org/10.1016/0009-2614(94)00267-3" @default.
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